3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
0.8962 -1.1032 -0.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2871 -2.1731 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 -3.5202 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4959 -1.1855 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3075 -0.0883 2.3148 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 -3.4387 -0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3347 1.4875 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 1.3931 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 0.1276 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 0.1703 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3473 -1.0833 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 2.3117 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7536 2.2155 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 2.5654 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 -1.0994 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 1.2873 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 2.5325 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2771 0.1164 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 0.0588 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4516 1.2475 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 -2.3123 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1581 3.7103 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1353 -1.1614 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 3.6558 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4189 -2.3485 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1982 2.4252 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 0.0306 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6111 -0.5105 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3475 4.9167 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -0.5943 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3749 -1.6767 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4103 -1.7603 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 0.1304 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7745 -2.3015 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 -4.0254 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 3.3154 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 1.8143 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8792 2.4545 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3129 3.2153 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 1.6487 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8380 2.3551 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5033 3.5375 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 0.9742 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 4.6778 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2865 2.3954 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9437 -3.3000 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 -1.7306 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 5.1904 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 5.7420 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2907 4.8043 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 -3.4154 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8283 -0.2724 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6654 -2.1081 -2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6951 -2.2065 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 0.1768 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 -0.4357 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6217 1.1390 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 -0.6571 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4826 -4.9203 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5409 -3.3590 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0186 -4.3562 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 47 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 23 1 0 0 0 0
4 52 1 0 0 0 0
5 30 1 0 0 0 0
5 58 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 2 0 0 0 0
14 42 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
19 23 2 0 0 0 0
19 43 1 0 0 0 0
20 26 2 0 0 0 0
20 27 1 0 0 0 0
21 25 2 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 29 1 0 0 0 0
25 46 1 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
28 33 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4,6-trihydroxy-7-(2-hydroxy-4-methoxy-6-methylphenyl)-9,12,12-trimethyltetracen-5-one
4.2 InChl
InChI=1S/C29H26O6/c1-13-6-15-9-19-26(28(34)25-20(29(19,3)4)10-16(30)11-21(25)31)27(33)24(15)18(7-13)23-14(2)8-17(35-5)12-22(23)32/h6-12,30-33H,1-5H3
4.3 InChlKey
DOYIYFHEYYGUKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=CC3=C(C(=C2C(=C1)C4=C(C=C(C=C4C)OC)O)O)C(=O)C5=C(C3(C)C)C=C(C=C5O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
